2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one

C13H11BrN2OS2 — CID 166339388

IUPAC2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(SCc3ccsc3Br)ncc21
InChIInChI=1S/C13H11BrN2OS2/c14-12-8(4-5-18-12)7-19-13-15-6-9-10(16-13)2-1-3-11(9)17/h4-6H,1-3,7H2
InChIKeyCOJZLTBAKZPNMW-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.11
Rot. Bonds3

About 2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one

2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 166339388) has the molecular formula C13H11BrN2OS2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID166339388
Molecular FormulaC13H11BrN2OS2
Molecular Weight355.28 g/mol
Exact Mass353.95
IUPAC Name2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(SCc3ccsc3Br)ncc21
InChIInChI=1S/C13H11BrN2OS2/c14-12-8(4-5-18-12)7-19-13-15-6-9-10(16-13)2-1-3-11(9)17/h4-6H,1-3,7H2
InChIKeyCOJZLTBAKZPNMW-UHFFFAOYSA-N
XLogP4.11
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one (CID 166339388) is 2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one is O=C1CCCc2nc(SCc3ccsc3Br)ncc21.
What is the InChIKey of 2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is COJZLTBAKZPNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS2/c14-12-8(4-5-18-12)7-19-13-15-6-9-10(16-13)2-1-3-11(9)17/h4-6H,1-3,7H2.
What are the key properties of 2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one?
2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 355.28 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromothiophen-3-yl)methylsulfanyl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 166339388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).